Molecular reaction pathways of ammonia borane dehydrogenation: Experimental and DFT elucidations

Ahmad Al-Kukhun, Hyun Tae Hwang, Arvind Varma

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


Hydrogen is a widely acknowledged clean fuel for use in PEM fuel cell (FC) vehicles, and because Ammonia Borane (AB) contains 19.6 wt.% and 175 kg/m 3 of H 2 on a weight and volume basis respectively, it is among the best hydrogen storage materials. The detailed mechanism for hydrogen release from AB, however, is not understood. In this work, we utilize in-situ 11B, 1H NMR, TGA/MS and DFT calculations to elucidate the important reaction pathways for hydrogen release from AB. The DFT calculations are used to identify the thermodynamically favorable reaction pathways, while in-situ NMR and TGA/MS are used to confirm the presence of different intermediates. The in-situ 11B, 1H NMR analyses are utilized to obtain fundamental understanding of reaction mechanisms in different hydrogen release systems including AB hydrothermolysis and thermolysis. These techniques allow one to follow the reaction progress with time and changes in various peak areas permit the quantification of reaction kinetics. The combined experimental and DFT approaches utilized in this research provide a fundamental understanding of current hydrogen generation methods for PEM FC vehicle transportation applications.

Original languageEnglish
Title of host publication11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings
StatePublished - 2011
Event2011 AIChE Annual Meeting, 11AIChE - Minneapolis, MN, United States
Duration: Oct 16 2011Oct 21 2011

Publication series

Name11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings


Conference2011 AIChE Annual Meeting, 11AIChE
Country/TerritoryUnited States
CityMinneapolis, MN

ASJC Scopus subject areas

  • Chemical Engineering (all)


Dive into the research topics of 'Molecular reaction pathways of ammonia borane dehydrogenation: Experimental and DFT elucidations'. Together they form a unique fingerprint.

Cite this